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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PF3 PF3 '"(2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-' non-polymer 50 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PF3
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PF3 O3 O OC -0.500 0.000 0.000 0.000
PF3 C19 C C 0.000 -0.876 0.706 0.546
PF3 O2 O OC -0.500 -0.689 1.935 0.690
PF3 C18 C CH2 0.000 -2.156 0.077 1.032
PF3 H181 H H 0.000 -1.921 -0.755 1.699
PF3 H182 H H 0.000 -2.726 -0.293 0.177
PF3 C17 C CH1 0.000 -2.983 1.119 1.786
PF3 H17 H H 0.000 -3.127 2.003 1.149
PF3 C20 C CR6 0.000 -2.259 1.521 3.044
PF3 C25 C CR16 0.000 -1.969 0.573 4.007
PF3 H25 H H 0.000 -2.266 -0.458 3.859
PF3 C24 C CR16 0.000 -1.300 0.940 5.160
PF3 H24 H H 0.000 -1.067 0.196 5.912
PF3 C23 C CR16 0.000 -0.930 2.257 5.354
PF3 H23 H H 0.000 -0.409 2.546 6.258
PF3 C22 C CR16 0.000 -1.224 3.207 4.393
PF3 H22 H H 0.000 -0.935 4.239 4.545
PF3 C21 C CR16 0.000 -1.889 2.838 3.238
PF3 H21 H H 0.000 -2.120 3.582 2.486
PF3 N2 N NH1 0.000 -4.287 0.551 2.133
PF3 HA H H 0.000 -4.430 0.131 3.040
PF3 C16 C C 0.000 -5.299 0.588 1.242
PF3 O1 O O 0.000 -5.157 1.178 0.187
PF3 C1 C CR5 0.000 -6.569 -0.078 1.545
PF3 C2 C CR15 0.000 -7.714 -0.150 0.777
PF3 H2 H H 0.000 -7.772 0.324 -0.195
PF3 C3 C CR5 0.000 -8.784 -0.852 1.300
PF3 C4 C CR15 0.000 -8.645 -1.424 2.549
PF3 H4 H H 0.000 -9.371 -2.000 3.110
PF3 S1 S S2 0.000 -7.029 -0.998 3.001
PF3 C5 C CR6 0.000 -10.052 -0.983 0.541
PF3 C10 C CR16 0.000 -10.020 -1.195 -0.836
PF3 H10 H H 0.000 -9.071 -1.260 -1.353
PF3 C9 C CR16 0.000 -11.197 -1.323 -1.540
PF3 H9 H H 0.000 -11.172 -1.495 -2.609
PF3 C8 C CR6 0.000 -12.420 -1.230 -0.878
PF3 C7 C CR16 0.000 -12.451 -1.011 0.499
PF3 H7 H H 0.000 -13.401 -0.938 1.014
PF3 C6 C CR16 0.000 -11.274 -0.889 1.204
PF3 H6 H H 0.000 -11.298 -0.719 2.273
PF3 C11 C CR6 0.000 -13.687 -1.361 -1.636
PF3 C15 C CR16 0.000 -14.771 -2.067 -1.107
PF3 H15 H H 0.000 -14.700 -2.533 -0.132
PF3 C14 C CR16 0.000 -15.933 -2.161 -1.845
PF3 H14 H H 0.000 -16.781 -2.699 -1.440
PF3 N1 N NRD6 0.000 -16.025 -1.605 -3.037
PF3 C13 C CR16 0.000 -15.024 -0.935 -3.575
PF3 H13 H H 0.000 -15.142 -0.495 -4.558
PF3 C12 C CR16 0.000 -13.829 -0.787 -2.904
PF3 H12 H H 0.000 -13.012 -0.235 -3.351
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
PF3 O3 n/a C19 START
PF3 C19 O3 C18 .
PF3 O2 C19 . .
PF3 C18 C19 C17 .
PF3 H181 C18 . .
PF3 H182 C18 . .
PF3 C17 C18 N2 .
PF3 H17 C17 . .
PF3 C20 C17 C25 .
PF3 C25 C20 C24 .
PF3 H25 C25 . .
PF3 C24 C25 C23 .
PF3 H24 C24 . .
PF3 C23 C24 C22 .
PF3 H23 C23 . .
PF3 C22 C23 C21 .
PF3 H22 C22 . .
PF3 C21 C22 H21 .
PF3 H21 C21 . .
PF3 N2 C17 C16 .
PF3 HA N2 . .
PF3 C16 N2 C1 .
PF3 O1 C16 . .
PF3 C1 C16 C2 .
PF3 C2 C1 C3 .
PF3 H2 C2 . .
PF3 C3 C2 C5 .
PF3 C4 C3 S1 .
PF3 H4 C4 . .
PF3 S1 C4 . .
PF3 C5 C3 C10 .
PF3 C10 C5 C9 .
PF3 H10 C10 . .
PF3 C9 C10 C8 .
PF3 H9 C9 . .
PF3 C8 C9 C11 .
PF3 C7 C8 C6 .
PF3 H7 C7 . .
PF3 C6 C7 H6 .
PF3 H6 C6 . .
PF3 C11 C8 C15 .
PF3 C15 C11 C14 .
PF3 H15 C15 . .
PF3 C14 C15 N1 .
PF3 H14 C14 . .
PF3 N1 C14 C13 .
PF3 C13 N1 C12 .
PF3 H13 C13 . .
PF3 C12 C13 H12 .
PF3 H12 C12 . END
PF3 S1 C1 . ADD
PF3 C5 C6 . ADD
PF3 C11 C12 . ADD
PF3 C20 C21 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PF3 S1 C1 single 1.745 0.020
PF3 S1 C4 single 1.745 0.020
PF3 C2 C1 double 1.387 0.020
PF3 C1 C16 single 1.490 0.020
PF3 C3 C2 single 1.387 0.020
PF3 H2 C2 single 1.083 0.020
PF3 C4 C3 double 1.387 0.020
PF3 C5 C3 single 1.490 0.020
PF3 H4 C4 single 1.083 0.020
PF3 C5 C6 double 1.390 0.020
PF3 C10 C5 single 1.390 0.020
PF3 C6 C7 single 1.390 0.020
PF3 H6 C6 single 1.083 0.020
PF3 C7 C8 double 1.390 0.020
PF3 H7 C7 single 1.083 0.020
PF3 C8 C9 single 1.390 0.020
PF3 C11 C8 single 1.487 0.020
PF3 C9 C10 double 1.390 0.020
PF3 H9 C9 single 1.083 0.020
PF3 H10 C10 single 1.083 0.020
PF3 C11 C12 double 1.390 0.020
PF3 C15 C11 single 1.390 0.020
PF3 C12 C13 single 1.390 0.020
PF3 H12 C12 single 1.083 0.020
PF3 C13 N1 double 1.337 0.020
PF3 H13 C13 single 1.083 0.020
PF3 N1 C14 single 1.337 0.020
PF3 C14 C15 double 1.390 0.020
PF3 H14 C14 single 1.083 0.020
PF3 H15 C15 single 1.083 0.020
PF3 O1 C16 double 1.220 0.020
PF3 C16 N2 single 1.330 0.020
PF3 N2 C17 single 1.450 0.020
PF3 HA N2 single 1.010 0.020
PF3 C17 C18 single 1.524 0.020
PF3 C20 C17 single 1.480 0.020
PF3 H17 C17 single 1.099 0.020
PF3 C18 C19 single 1.510 0.020
PF3 H181 C18 single 1.092 0.020
PF3 H182 C18 single 1.092 0.020
PF3 O2 C19 deloc 1.250 0.020
PF3 C19 O3 deloc 1.250 0.020
PF3 C20 C21 double 1.390 0.020
PF3 C25 C20 single 1.390 0.020
PF3 C21 C22 single 1.390 0.020
PF3 H21 C21 single 1.083 0.020
PF3 C22 C23 double 1.390 0.020
PF3 H22 C22 single 1.083 0.020
PF3 C23 C24 single 1.390 0.020
PF3 H23 C23 single 1.083 0.020
PF3 C24 C25 double 1.390 0.020
PF3 H24 C24 single 1.083 0.020
PF3 H25 C25 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PF3 O3 C19 O2 123.000 3.000
PF3 O3 C19 C18 118.500 3.000
PF3 O2 C19 C18 118.500 3.000
PF3 C19 C18 H181 109.470 3.000
PF3 C19 C18 H182 109.470 3.000
PF3 C19 C18 C17 109.470 3.000
PF3 H181 C18 H182 107.900 3.000
PF3 H181 C18 C17 109.470 3.000
PF3 H182 C18 C17 109.470 3.000
PF3 C18 C17 H17 108.340 3.000
PF3 C18 C17 C20 109.470 3.000
PF3 C18 C17 N2 110.000 3.000
PF3 H17 C17 C20 109.470 3.000
PF3 H17 C17 N2 108.550 3.000
PF3 C20 C17 N2 109.470 3.000
PF3 C17 C20 C25 120.000 3.000
PF3 C17 C20 C21 120.000 3.000
PF3 C25 C20 C21 120.000 3.000
PF3 C20 C25 H25 120.000 3.000
PF3 C20 C25 C24 120.000 3.000
PF3 H25 C25 C24 120.000 3.000
PF3 C25 C24 H24 120.000 3.000
PF3 C25 C24 C23 120.000 3.000
PF3 H24 C24 C23 120.000 3.000
PF3 C24 C23 H23 120.000 3.000
PF3 C24 C23 C22 120.000 3.000
PF3 H23 C23 C22 120.000 3.000
PF3 C23 C22 H22 120.000 3.000
PF3 C23 C22 C21 120.000 3.000
PF3 H22 C22 C21 120.000 3.000
PF3 C22 C21 H21 120.000 3.000
PF3 C22 C21 C20 120.000 3.000
PF3 H21 C21 C20 120.000 3.000
PF3 C17 N2 HA 118.500 3.000
PF3 C17 N2 C16 121.500 3.000
PF3 HA N2 C16 120.000 3.000
PF3 N2 C16 O1 123.000 3.000
PF3 N2 C16 C1 120.000 3.000
PF3 O1 C16 C1 120.500 3.000
PF3 C16 C1 C2 126.000 3.000
PF3 C16 C1 S1 108.000 3.000
PF3 C2 C1 S1 108.000 3.000
PF3 C1 C2 H2 126.000 3.000
PF3 C1 C2 C3 108.000 3.000
PF3 H2 C2 C3 126.000 3.000
PF3 C2 C3 C4 108.000 3.000
PF3 C2 C3 C5 126.000 3.000
PF3 C4 C3 C5 126.000 3.000
PF3 C3 C4 H4 126.000 3.000
PF3 C3 C4 S1 108.000 3.000
PF3 H4 C4 S1 108.000 3.000
PF3 C4 S1 C1 98.905 3.000
PF3 C3 C5 C10 120.000 3.000
PF3 C3 C5 C6 120.000 3.000
PF3 C10 C5 C6 120.000 3.000
PF3 C5 C10 H10 120.000 3.000
PF3 C5 C10 C9 120.000 3.000
PF3 H10 C10 C9 120.000 3.000
PF3 C10 C9 H9 120.000 3.000
PF3 C10 C9 C8 120.000 3.000
PF3 H9 C9 C8 120.000 3.000
PF3 C9 C8 C7 120.000 3.000
PF3 C9 C8 C11 120.000 3.000
PF3 C7 C8 C11 120.000 3.000
PF3 C8 C7 H7 120.000 3.000
PF3 C8 C7 C6 120.000 3.000
PF3 H7 C7 C6 120.000 3.000
PF3 C7 C6 H6 120.000 3.000
PF3 C7 C6 C5 120.000 3.000
PF3 H6 C6 C5 120.000 3.000
PF3 C8 C11 C15 120.000 3.000
PF3 C8 C11 C12 120.000 3.000
PF3 C15 C11 C12 120.000 3.000
PF3 C11 C15 H15 120.000 3.000
PF3 C11 C15 C14 120.000 3.000
PF3 H15 C15 C14 120.000 3.000
PF3 C15 C14 H14 120.000 3.000
PF3 C15 C14 N1 120.000 3.000
PF3 H14 C14 N1 120.000 3.000
PF3 C14 N1 C13 120.000 3.000
PF3 N1 C13 H13 120.000 3.000
PF3 N1 C13 C12 120.000 3.000
PF3 H13 C13 C12 120.000 3.000
PF3 C13 C12 H12 120.000 3.000
PF3 C13 C12 C11 120.000 3.000
PF3 H12 C12 C11 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
PF3 var_1 O3 C19 C18 C17 174.050 20.000 3
PF3 var_2 C19 C18 C17 N2 173.945 20.000 3
PF3 var_3 C18 C17 C20 C25 -60.347 20.000 1
PF3 CONST_1 C17 C20 C21 C22 180.000 0.000 0
PF3 CONST_2 C17 C20 C25 C24 180.000 0.000 0
PF3 CONST_3 C20 C25 C24 C23 0.000 0.000 0
PF3 CONST_4 C25 C24 C23 C22 0.000 0.000 0
PF3 CONST_5 C24 C23 C22 C21 0.000 0.000 0
PF3 CONST_6 C23 C22 C21 C20 0.000 0.000 0
PF3 var_4 C18 C17 N2 C16 -85.182 20.000 3
PF3 CONST_7 C17 N2 C16 C1 180.000 0.000 0
PF3 var_5 N2 C16 C1 C2 179.703 20.000 1
PF3 CONST_8 C16 C1 C2 C3 180.000 0.000 0
PF3 CONST_9 C1 C2 C3 C5 180.000 0.000 0
PF3 CONST_10 C2 C3 C4 S1 0.000 0.000 0
PF3 CONST_11 C3 C4 S1 C1 0.000 0.000 0
PF3 CONST_12 C4 S1 C1 C16 180.000 0.000 0
PF3 var_6 C2 C3 C5 C10 39.912 20.000 1
PF3 CONST_13 C3 C5 C6 C7 180.000 0.000 0
PF3 CONST_14 C3 C5 C10 C9 180.000 0.000 0
PF3 CONST_15 C5 C10 C9 C8 0.000 0.000 0
PF3 CONST_16 C10 C9 C8 C11 180.000 0.000 0
PF3 CONST_17 C9 C8 C7 C6 0.000 0.000 0
PF3 CONST_18 C8 C7 C6 C5 0.000 0.000 0
PF3 CONST_19 C9 C8 C11 C15 180.000 0.000 0
PF3 CONST_20 C8 C11 C12 C13 180.000 0.000 0
PF3 CONST_21 C8 C11 C15 C14 180.000 0.000 0
PF3 CONST_22 C11 C15 C14 N1 0.000 0.000 0
PF3 CONST_23 C15 C14 N1 C13 0.000 0.000 0
PF3 CONST_24 C14 N1 C13 C12 0.000 0.000 0
PF3 CONST_25 N1 C13 C12 C11 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PF3 chir_01 C17 N2 C18 C20 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PF3 plan-1 C1 0.020
PF3 plan-1 S1 0.020
PF3 plan-1 C2 0.020
PF3 plan-1 C16 0.020
PF3 plan-1 C3 0.020
PF3 plan-1 C4 0.020
PF3 plan-1 H2 0.020
PF3 plan-1 C5 0.020
PF3 plan-1 H4 0.020
PF3 plan-2 C5 0.020
PF3 plan-2 C3 0.020
PF3 plan-2 C6 0.020
PF3 plan-2 C10 0.020
PF3 plan-2 C7 0.020
PF3 plan-2 C8 0.020
PF3 plan-2 C9 0.020
PF3 plan-2 H6 0.020
PF3 plan-2 H7 0.020
PF3 plan-2 C11 0.020
PF3 plan-2 H9 0.020
PF3 plan-2 H10 0.020
PF3 plan-3 C11 0.020
PF3 plan-3 C8 0.020
PF3 plan-3 C12 0.020
PF3 plan-3 C15 0.020
PF3 plan-3 C13 0.020
PF3 plan-3 N1 0.020
PF3 plan-3 C14 0.020
PF3 plan-3 H12 0.020
PF3 plan-3 H13 0.020
PF3 plan-3 H14 0.020
PF3 plan-3 H15 0.020
PF3 plan-4 C16 0.020
PF3 plan-4 C1 0.020
PF3 plan-4 O1 0.020
PF3 plan-4 N2 0.020
PF3 plan-4 HA 0.020
PF3 plan-5 N2 0.020
PF3 plan-5 C16 0.020
PF3 plan-5 C17 0.020
PF3 plan-5 HA 0.020
PF3 plan-6 C19 0.020
PF3 plan-6 C18 0.020
PF3 plan-6 O2 0.020
PF3 plan-6 O3 0.020
PF3 plan-7 C20 0.020
PF3 plan-7 C17 0.020
PF3 plan-7 C21 0.020
PF3 plan-7 C25 0.020
PF3 plan-7 C22 0.020
PF3 plan-7 C23 0.020
PF3 plan-7 C24 0.020
PF3 plan-7 H21 0.020
PF3 plan-7 H22 0.020
PF3 plan-7 H23 0.020
PF3 plan-7 H24 0.020
PF3 plan-7 H25 0.020
# ------------------------------------------------------
|
